CAS 109806-71-5 4-((4-Chlorophenyl)phenylmethyl)-1-piperazineethanol (HCID 3419898)

기본 정보

CAS: 109806-71-5
표준 SMILES: OCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZJQSBXXYLQGZBR-UHFFFAOYSA-N
분자식: C19H23ClN2O
평균 분자량: 330.8 g/mol
단동위원소 질량: 330.1498911

이름 및 식별자

우선 이름: 4-((4-Chlorophenyl)phenylmethyl)-1-piperazineethanol
IUPAC: 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanol
영어명: 4-[(4-Chlorophenyl)phenylmethyl]-1-piperazineethanol dihydrochloride
분자식: C19H23ClN2O
분자량: 330.85

이름 및 동의어

109806-71-54-((4-Chlorophenyl)phenylmethyl)-1-piperazineethanolPGV947X9B12-[4-[(4-Chlorophenyl)phenylmethyl]piperazin-1-yl]ethanol1-Piperazineethanol, 4-((4-chlorophenyl)phenylmethyl)-UCB-P0262-(4-((4-Chlorophenyl)phenylmethyl)piperazin-1-yl)ethanol4-[(4-Chlorophenyl)phenylmethyl]-1-piperazineethanolCETIRIZINE DIHYDROCHLORIDE IMPURITY G [EP IMPURITY]1-Piperazineethanol, 4-[(4-chlorophenyl)phenylmethyl]-CETIRIZINE DIHYDROCHLORIDE IMPURITY G (EP IMPURITY)RefChem:509450

이름 더 보기

Cetirizine -EP-Imp-GLevocetirizine Impurity GLevocetirizine Impurity 6(R)-2-(4-((4-chlorophenyl)4-Chlorobisphenylmethylphenidate2-[4-{Chlorophenyl}Phenylmethyl]-1-CETIRIZINE EP IMPURITY G (FREE BASE)Cetirizine EP Impurity G HydrochlorideLevocetirizine Hydrochloride Impurity G4-(p-Chloro-α-phenylbenzyl)-1-piperazineethanol

600-928-1Cetirizine ethanol2-[4-[(4-Chlorophenyl)(phenyl)methyl]-1-piperazinyl]ethanolCetirizine impurity G2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanol2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-olMFCD128704332-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethanol

데이터베이스 식별자

CAS: 109806-71-5
PubChem CID: 3419898
DTXSID: DTXSID501196065
UNII: PGV947X9B1
EC Number: 600-928-1
Nikkaji: J1.949.188I

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 26.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 23
형식 전하: 0
복잡도: 332

실험 및 물리화학적 성질

Collision Cross Section186.2 Å² [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]

물리화학적 성질

끓는 점: 205 · 205-208 °C(Press: 0.1 Torr)
밀도: 1.191 · 1.191±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
용해도: 아세트산에틸 (약간 용해됨), 메탄올 (약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 14.96 · 14.96±0.10(Predicted)
색상: 흰색에서 황백색까지
안정성: 흡습성이 매우 높음
InChI: InChI=1S/C19H23ClN2O/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)22-12-10-21(11-13-22)14-15-23/h1-9,19,23H,10-15H2
InChIKey: ZJQSBXXYLQGZBR-UHFFFAOYSA-N
SMILES: N1(CCO)CCN(C(C2=CC=C(Cl)C=C2)C2=CC=CC=C2)CC1

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Corr. 1 (100%)；Eye Dam. 1 (100%)

안전 데이터

신호 어: Danger
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야

용도2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethanol is an impurity of (R)-Cetirizine (C281106).

상·하류 제품 정보

상류 원료

4-((4-Chlorophenyl)phenylmethyl)-1-piperazineethanol